(2S,4R)-5-azido-4-fluoro-2-(prop-2-enoxycarbonylamino)pentanoic acid

C9H13FN4O4 — CID 167736120

IUPAC(2S,4R)-5-azido-4-fluoro-2-(prop-2-enoxycarbonylamino)pentanoic acid
SMILESC=CCOC(=O)N[C@@H](C[C@@H](F)CN=[N+]=[N-])C(=O)O
InChIInChI=1S/C9H13FN4O4/c1-2-3-18-9(17)13-7(8(15)16)4-6(10)5-12-14-11/h2,6-7H,1,3-5H2,(H,13,17)(H,15,16)/t6-,7+/m1/s1
InChIKeyMTNFMSOVWJVKFO-RQJHMYQMSA-N
MW260.23 g/mol
LogP1.39
Rot. Bonds8

About (2S,4R)-5-azido-4-fluoro-2-(prop-2-enoxycarbonylamino)pentanoic acid

(2S,4R)-5-azido-4-fluoro-2-(prop-2-enoxycarbonylamino)pentanoic acid (PubChem CID 167736120) has the molecular formula C9H13FN4O4 and a molecular weight of 260.23 g/mol. Its IUPAC name is (2S,4R)-5-azido-4-fluoro-2-(prop-2-enoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,4R)-5-azido-4-fluoro-2-(prop-2-enoxycarbonylamino)pentanoic acid
PubChem CID167736120
Molecular FormulaC9H13FN4O4
Molecular Weight260.23 g/mol
Exact Mass260.09
IUPAC Name(2S,4R)-5-azido-4-fluoro-2-(prop-2-enoxycarbonylamino)pentanoic acid
SMILESC=CCOC(=O)N[C@@H](C[C@@H](F)CN=[N+]=[N-])C(=O)O
InChIInChI=1S/C9H13FN4O4/c1-2-3-18-9(17)13-7(8(15)16)4-6(10)5-12-14-11/h2,6-7H,1,3-5H2,(H,13,17)(H,15,16)/t6-,7+/m1/s1
InChIKeyMTNFMSOVWJVKFO-RQJHMYQMSA-N
XLogP1.39
TPSA124.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S,4R)-5-azido-4-fluoro-2-(prop-2-enoxycarbonylamino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,4S)-5-azido-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 166000415
ethyl (3R)-4-azido-3-(prop-2-enoxycarbonylamino)butanoate
CID 54047072
(2S)-4-(difluoromethylsulfanyl)-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 167733808
(2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 103845923
(3R,5R)-6-azido-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 91233728
(2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid
CID 160810930
(2R)-6-amino-2-(2-azidoethoxycarbonylamino)hexanoic acid
CID 156538701
(2S,5R)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 23244641
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463
(2S)-4-azido-2-hydrazinylbutanoic acid
CID 89379573
(2R)-3-azido-2-(2-methylpropanoylamino)propanoic acid
CID 122451171
(2R)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 7015060

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-azido-4-fluoro-2-(prop-2-enoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S,4R)-5-azido-4-fluoro-2-(prop-2-enoxycarbonylamino)pentanoic acid (CID 167736120) is (2S,4R)-5-azido-4-fluoro-2-(prop-2-enoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S,4R)-5-azido-4-fluoro-2-(prop-2-enoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S,4R)-5-azido-4-fluoro-2-(prop-2-enoxycarbonylamino)pentanoic acid is C=CCOC(=O)N[C@@H](C[C@@H](F)CN=[N+]=[N-])C(=O)O.
What is the InChIKey of (2S,4R)-5-azido-4-fluoro-2-(prop-2-enoxycarbonylamino)pentanoic acid?
The InChIKey is MTNFMSOVWJVKFO-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H13FN4O4/c1-2-3-18-9(17)13-7(8(15)16)4-6(10)5-12-14-11/h2,6-7H,1,3-5H2,(H,13,17)(H,15,16)/t6-,7+/m1/s1.
What are the key properties of (2S,4R)-5-azido-4-fluoro-2-(prop-2-enoxycarbonylamino)pentanoic acid?
(2S,4R)-5-azido-4-fluoro-2-(prop-2-enoxycarbonylamino)pentanoic acid has a molecular weight of 260.23 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5-azido-4-fluoro-2-(prop-2-enoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 167736120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).